(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene

C15H22N2O2 — CID 163807414

IUPAC(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene
SMILESCC1(CN=C=O)/C=C/CCC(C)(CN=C=O)CCC1
InChIInChI=1S/C15H22N2O2/c1-14(10-16-12-18)6-3-4-7-15(2,9-5-8-14)11-17-13-19/h3,6H,4-5,7-11H2,1-2H3/b6-3+
InChIKeyNKFKJJOFDWFLIN-ZZXKWVIFSA-N
MW262.35 g/mol
LogP3.19
Rot. Bonds4

About (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene

(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene (PubChem CID 163807414) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene.

Molecular Properties

Compound Name(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene
PubChem CID163807414
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene
SMILESCC1(CN=C=O)/C=C/CCC(C)(CN=C=O)CCC1
InChIInChI=1S/C15H22N2O2/c1-14(10-16-12-18)6-3-4-7-15(2,9-5-8-14)11-17-13-19/h3,6H,4-5,7-11H2,1-2H3/b6-3+
InChIKeyNKFKJJOFDWFLIN-ZZXKWVIFSA-N
XLogP3.19
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
1-isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexene
CID 154506990
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
CID 174429912
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
CID 154237300
1-methyl-1-(nitrosomethyl)cyclopentane
CID 88905050
5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene
CID 157356904
1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane
CID 19736179
1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 21323851
5,6-bis(isocyanatomethyl)-5-methylcyclohexa-1,3-diene
CID 87452844
O-[(1-methylcyclopent-2-en-1-yl)methyl] methylsulfanylmethanethioate
CID 14870033
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 162420462

Frequently Asked Questions

What is the IUPAC name of (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene?
The IUPAC name of (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene (CID 163807414) is (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene.
What is the SMILES notation for (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene?
The canonical SMILES for (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene is CC1(CN=C=O)/C=C/CCC(C)(CN=C=O)CCC1.
What is the InChIKey of (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene?
The InChIKey is NKFKJJOFDWFLIN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-14(10-16-12-18)6-3-4-7-15(2,9-5-8-14)11-17-13-19/h3,6H,4-5,7-11H2,1-2H3/b6-3+.
What are the key properties of (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene?
(1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene has a molecular weight of 262.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3,7-bis(isocyanatomethyl)-3,7-dimethylcyclononene is sourced from PubChem (CID 163807414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).